Information card for entry 4506539

Structure parameters

• Formula: C16 H33 F6 I2 N2 P
• Calculated formula: C16 H33 F6 I2 N2 P
• SMILES: C1C[N+]2(CC[N+]1(CC2)I)CCCCCCCCCC.[P](F)(F)(F)(F)(F)[F-].[I-]
• Title of publication: Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts
• Authors of publication: Peuronen, Anssi; Valkonen, Arto; Kortelainen, Minna; Rissanen, Kari; Lahtinen, Manu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4157
• a: 7.28 ± 0.0004 Å
• b: 7.775 ± 0.0005 Å
• c: 20.867 ± 0.0011 Å
• α: 99.297 ± 0.003°
• β: 95.362 ± 0.004°
• γ: 91.801 ± 0.004°
• Cell volume: 1159.2 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No